5-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one
c1cc2c(cc1Nc3nc(nc(n3)Cl)Cl)C(=O)OC24c5ccc(cc5Oc6c4ccc(c6)O)O
InChI=1S/C23H12Cl2N4O5/c24-20-27-21(25)29-22(28-20)26-10-1-4-14-13(7-10)19(32)34-23(14)15-5-2-11(30)8-17(15)33-18-9-12(31)3-6-16(18)23/h1-9,30-31H,(H,26,27,28,29)
HWQQCFPHXPNXHC-UHFFFAOYSA-N
CSID:110463, http://www.chemspider.com/Chemical-Structure.110463.html (accessed 02:38, Apr 20, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.92 (Adapted Stein & Brown method) Melting Pt (deg C): 301.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.67E-019 (Modified Grain method) Subcooled liquid VP: 1.06E-015 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.01226 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7233e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.59E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.609E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -18.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2765 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2934 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8686 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0191 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0063 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.41E-013 Pa (1.06E-015 mm Hg) Log Koa (Koawin est ): 23.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E+007 Octanol/air (Koa) model: 7.91E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.2800 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.937E+006 Log Koc: 6.468 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.827 (BCF = 671.7) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 7.59E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.717E+017 hours (7.153E+015 days) Half-Life from Model Lake : 1.873E+018 hours (7.803E+016 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.1e-005 1.28 1000 Water 2.91 4.32e+003 1000 Soil 83 8.64e+003 1000 Sediment 14.1 3.89e+004 0 Persistence Time: 9.46e+003 hr
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